LAMMPS (8 Feb 2023)
Processor partition = 1
  using 1 OpenMP thread(s) per MPI task
# Example for an alchemical transformation of two water molecules into a hydronium and hydroxyl ion
# WARNING: This input is intended for demonstrating the method only,
# the force field parameters are mostly made up and NOT suitable for production simulations.

# set up different names for two partitions
variable name world twowater twoions

units real
atom_style full
atom_modify map array
region box block -5 5 -5 5 -5 5
boundary p p p
create_box 2 box bond/types 2 angle/types 2     extra/bond/per/atom 3 extra/angle/per/atom 3 extra/special/per/atom 3
Created orthogonal box = (-5 -5 -5) to (5 5 5)
  1 by 1 by 2 MPI processor grid

mass 1 15.9994
mass 2 1.008

pair_style lj/cut/coul/cut 10.0
pair_coeff 1 1 0.1553 3.166
pair_coeff 1 2 0.0    1.0
pair_coeff 2 2 0.0    1.0

bond_style harmonic
bond_coeff * 1000.0 1.0

angle_style harmonic
angle_coeff * 100.0 109.47

molecule water h2o.mol
Read molecule template water:
  1 molecules
  0 fragments
  3 atoms with max type 2
  2 bonds with max type 1
  1 angles with max type 1
  0 dihedrals with max type 0
  0 impropers with max type 0

# create the two molecules we want to transform ...
create_atoms 0 single -2.0 0.0 0.0 mol water 453624
Created 3 atoms
  using lattice units in orthogonal box = (-5 -5 -5) to (5 5 5)
  create_atoms CPU = 0.003 seconds
create_atoms 0 single  2.0 0.0 0.0 mol water 767353
Created 3 atoms
  using lattice units in orthogonal box = (-5 -5 -5) to (5 5 5)
  create_atoms CPU = 0.000 seconds

# ... and put them in a group
group transform id 1:6
6 atoms in group transform

# now fill the rest of the box with more water
create_atoms 0 random 32 34564 NULL mol water 25367 overlap 1.33
Created 96 atoms
  using lattice units in orthogonal box = (-5 -5 -5) to (5 5 5)
  create_atoms CPU = 0.001 seconds

# change topology and settings for the two states
# we cannot simply create a different topology directly or
# load a different data file because the order and position
# of all atoms must be maintained across both replica

# we first have to remove all topology data in the transform group
delete_bonds transform bond 1
System init for delete_bonds ...
Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update: every = 1 steps, delay = 0 steps, check = yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 12
  ghost atom cutoff = 12
  binsize = 6, bins = 2 2 2
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair lj/cut/coul/cut, perpetual
      attributes: half, newton on
      pair build: half/bin/newton
      stencil: half/bin/3d
      bin: standard
Deleting bonds ...
  68 total bonds, 64 turned on, 4 turned off
  34 total angles, 34 turned on, 0 turned off
  0 total dihedrals, 0 turned on, 0 turned off
  0 total impropers, 0 turned on, 0 turned off
delete_bonds transform angle 1 remove
System init for delete_bonds ...
Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
Deleting bonds ...
  64 total bonds, 64 turned on, 0 turned off
  32 total angles, 32 turned on, 0 turned off
  0 total dihedrals, 0 turned on, 0 turned off
  0 total impropers, 0 turned on, 0 turned off

# then generate different topologies for the two partitions. select by name.
if "${name} == twowater" then     "create_bonds single/bond 2 1 2"     "create_bonds single/bond 2 1 3"     "create_bonds single/bond 2 4 5"     "create_bonds single/bond 2 4 6"     "create_bonds single/angle 2 2 1 3"     "create_bonds single/angle 2 5 4 6" else     "create_bonds single/bond 2 1 2"     "create_bonds single/bond 2 3 4"     "create_bonds single/bond 2 4 5"     "create_bonds single/bond 2 4 6"     "create_bonds single/angle 2 3 4 5"     "create_bonds single/angle 2 5 4 6"     "create_bonds single/angle 2 3 4 6"     "set atom 1 charge -1.1354"     "set atom 2 charge  0.1354"     "set atom 3 charge 0.56775"     "set atom 4 charge -0.70305"     "set atom 5*6 charge 0.56775"
create_bonds single/bond 2 1 2
Finding 1-2 1-3 1-4 neighbors ...
  special bond factors lj:    0        0        0       
  special bond factors coul:  0        0        0       
     2 = max # of 1-2 neighbors
     1 = max # of 1-3 neighbors
     1 = max # of 1-4 neighbors
     7 = max # of special neighbors
  special bonds CPU = 0.002 seconds
create_bonds single/bond 2 3 4
Finding 1-2 1-3 1-4 neighbors ...
  special bond factors lj:    0        0        0       
  special bond factors coul:  0        0        0       
     2 = max # of 1-2 neighbors
     1 = max # of 1-3 neighbors
     1 = max # of 1-4 neighbors
     7 = max # of special neighbors
  special bonds CPU = 0.000 seconds
create_bonds single/bond 2 4 5
Finding 1-2 1-3 1-4 neighbors ...
  special bond factors lj:    0        0        0       
  special bond factors coul:  0        0        0       
     2 = max # of 1-2 neighbors
     1 = max # of 1-3 neighbors
     1 = max # of 1-4 neighbors
     7 = max # of special neighbors
  special bonds CPU = 0.000 seconds
create_bonds single/bond 2 4 6
Finding 1-2 1-3 1-4 neighbors ...
  special bond factors lj:    0        0        0       
  special bond factors coul:  0        0        0       
     3 = max # of 1-2 neighbors
     2 = max # of 1-3 neighbors
     2 = max # of 1-4 neighbors
     7 = max # of special neighbors
  special bonds CPU = 0.000 seconds
create_bonds single/angle 2 3 4 5
Finding 1-2 1-3 1-4 neighbors ...
  special bond factors lj:    0        0        0       
  special bond factors coul:  0        0        0       
     3 = max # of 1-2 neighbors
     2 = max # of 1-3 neighbors
     2 = max # of 1-4 neighbors
     7 = max # of special neighbors
  special bonds CPU = 0.000 seconds
create_bonds single/angle 2 5 4 6
Finding 1-2 1-3 1-4 neighbors ...
  special bond factors lj:    0        0        0       
  special bond factors coul:  0        0        0       
     3 = max # of 1-2 neighbors
     2 = max # of 1-3 neighbors
     2 = max # of 1-4 neighbors
     7 = max # of special neighbors
  special bonds CPU = 0.000 seconds
create_bonds single/angle 2 3 4 6
Finding 1-2 1-3 1-4 neighbors ...
  special bond factors lj:    0        0        0       
  special bond factors coul:  0        0        0       
     3 = max # of 1-2 neighbors
     2 = max # of 1-3 neighbors
     2 = max # of 1-4 neighbors
     7 = max # of special neighbors
  special bonds CPU = 0.000 seconds
set atom 1 charge -1.1354
Setting atom values ...
  1 settings made for charge
set atom 2 charge  0.1354
Setting atom values ...
  1 settings made for charge
set atom 3 charge 0.56775
Setting atom values ...
  1 settings made for charge
set atom 4 charge -0.70305
Setting atom values ...
  1 settings made for charge
set atom 5*6 charge 0.56775
Setting atom values ...
  2 settings made for charge

velocity all create 300.0 5463576
timestep 0.2

# define ramp variable to combine the two different partitions
if "${name} == twowater" then                "variable ramp equal ramp(1.0,0.0)"    else                                         "variable ramp equal ramp(0.0,1.0)"
variable ramp equal ramp(0.0,1.0)

# since the trajectory and forces are kept identical through fix alchemy,
# we can do fix npt simulations, but we must use the "mixed" pressure

fix integrate all npt temp 300 300 1.0 iso 1.0 1.0 10.0
fix transform all alchemy v_ramp
compute pressure all pressure/alchemy transform
fix_modify integrate press pressure

# only need to output a dump file from one partition
# if "${name} == twowater" then #   "dump 1 all atom 100 ${name}.lammpstrj" #   "dump_modify 1 sort id"

thermo_style custom step temp press etotal density pe ke f_transform f_transform[3]
thermo_modify colname f_transform lambda colname f_transform[3] EPot_mixed
thermo_modify press pressure

thermo 100
run 20000
Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
WARNING: Bond/angle/dihedral extent > half of periodic box length (src/domain.cpp:936)
Per MPI rank memory allocation (min/avg/max) = 7.535 | 7.535 | 7.535 Mbytes
   Step          Temp          Press          TotEng        Density         PotEng         KinEng         lambda       EPot_mixed  
         0   300            184631.17      10769.267      1.0171193      10678.948      90.318545      0             -892.51464    
       100   293.4335      -513.97927      21497.846      0.3029684      21409.505      88.341623      0.005          207.29243    
       200   320.81838      1513.3         3300.6279      0.64509407     3204.0418      96.586165      0.01           46.402434    
       300   261.53825     -3808.6942     -362.14861      0.88817871    -440.88779      78.739179      0.015         -614.76481    
       400   308.32444      1375.0327     -821.01681      0.97694485    -913.84152      92.824715      0.02          -897.24386    
       500   292.60623     -12843.384     -831.87625      1.0140814     -919.96881      88.092563      0.025         -1221.948     
       600   326.16112      91608.645      2941.9339      1.0263567      2843.7393      98.194659      0.03           2786.0743    
       700   317.22811     -60420.408     -1637.1259      0.9919143     -1732.6311      95.505272      0.035         -1616.7677    
       800   309.94673     -56793.931     -1501.6195      1.0024958     -1594.9326      93.313126      0.04          -1640.8606    
       900   272.80718     -5076.2282     -1452.719       1.0141078     -1534.8508      82.131824      0.045         -1357.1812    
      1000   346.52557     -16919.192     -1469.4601      1.0170322     -1573.7857      104.32562      0.05          -1514.1398    
      1100   300.62984     -51826.972     -2581.5818      1.0063592     -2672.09        90.508164      0.055         -2565.9668    
      1200   293.72767      45222.698      2045.9381      1.0272336      1957.5079      88.430186      0.06           1951.1683    
      1300   289.4971       94600.203      2042.1709      1.0298091      1955.0144      87.156524      0.065          2088.1011    
      1400   328.98666      35468.53       1805.9965      1.0198467      1706.9512      99.045321      0.07           1716.9268    
      1500   392.9407       41220.21       1663.5291      1.0194044      1545.2297      118.29944      0.075          1690.6416    
      1600   284.90093     -37995.141     -2488.5372      1.0068497     -2574.31        85.772791      0.08          -2529.5874    
      1700   267.67454      25275.255      1482.7666      1.0313556      1402.18        80.586582      0.085          1520.9695    
      1800   247.16495     -68222.994     -2869.7712      1.0018048     -2944.1832      74.41193       0.09          -2788.9545    
      1900   328.41849     -51979.665     -2578.9515      1.0154952     -2677.8258      98.874268      0.095         -2461.3422    
      2000   313.8715       21726.003      1310.0519      1.018831       1215.5571      94.494725      0.1            1363.0739    
      2100   296.07341      66130.11       1209.3035      1.0224882      1120.1671      89.136398      0.105          1272.1884    
      2200   282.67889      51746.464      2238.8823      1.0362683      2153.7785      85.103821      0.11           2276.1488    
      2300   281.04207     -71937.759     -2935.0422      1.0111968     -3019.6532      84.611035      0.115         -2892.2526    
      2400   321.00806     -51658.758     -2663.4071      1.0168161     -2760.0503      96.643269      0.12          -2622.9732    
      2500   288.95906      49645.753      2369.0667      1.0355648      2282.0722      86.99454       0.125          2275.0348    
      2600   303.0064      -48470.216     -2107.8769      1.000439      -2199.1005      91.223657      0.13          -2082.5895    
      2700   361.7083       54973.584      1906.9779      1.0223169      1798.0813      108.89656      0.135          1817.1972    
      2800   289.27827      33564.017      1687.0255      1.0257088      1599.9349      87.090642      0.14           1682.9162    
      2900   283.94365     -47190.274     -2449.1599      1.0059224     -2534.6445      85.484591      0.145         -2395.9575    
      3000   337.10996      61988.686      2157.6059      1.0258         2056.115       101.49094      0.15           2168.1085    
      3100   305.28249     -50123.109     -2137.6015      1.0143567     -2229.5104      91.9089        0.155         -2040.3453    
      3200   270.19471     -18114.265     -2175.7381      1.0132413     -2257.0834      81.345309      0.16          -2076.9595    
      3300   263.39996     -109301.89     -2594.4684      0.99956867    -2673.7681      79.299671      0.165         -2471.0269    
      3400   249.01722     -37585.949     -2655.0291      1.0080932     -2729.9987      74.969576      0.17          -2537.734     
      3500   267.88868      65528.865      2038.1308      1.0390872      1957.4797      80.651054      0.175          2061.6421    
      3600   351.46458     -67583.574     -3068.3126      1.0059621     -3174.1251      105.81256      0.18          -3004.5028    
      3700   332.82565     -61204.843     -2491.3087      1.0053485     -2591.5097      100.20109      0.185         -2415.4435    
      3800   298.0279       61123.085      1795.9521      1.020672       1706.2273      89.724819      0.19           1831.9734    
      3900   317.04715      43210.045      1685.6151      1.0287838      1590.1643      95.450792      0.195          1721.1961    
      4000   261.75174     -111920.72     -3478.9188      0.99457106    -3557.7223      78.803455      0.2           -3394.3528    
      4100   338.34245      89763.083      1919.3836      1.0318272      1817.5216      101.86199      0.205          1973.419     
      4200   288.52623      19989.792      1576.8543      1.0204119      1489.99        86.86423       0.21           1633.1439    
      4300   322.05593     -33791.403     -2303.9654      1.0155065     -2400.9242      96.958741      0.215         -2246.4353    
      4400   280.59054     -27839.599     -1776.7852      1.0123506     -1861.2603      84.475096      0.22          -1672.1425    
      4500   296.08336      75206.112      2655.8862      1.0329133      2566.7468      89.139393      0.225          2670.4908    
      4600   288.02094     -67445.101     -3254.8238      0.99579107    -3341.5359      86.712106      0.23          -3132.6352    
      4700   332.21641     -83964.647     -3046.3841      1.0053915     -3146.4017      100.01768      0.235         -2916.6652    
      4800   305.52557     -93111.682     -2635.4926      0.99824941    -2727.4747      91.982082      0.24          -2514.039     
      4900   272.82262     -53664.198     -3095.9932      0.99527907    -3178.1297      82.136472      0.245         -2947.2062    
      5000   288.96388      39846.089      1754.1018      1.0371205      1667.1058      86.99599       0.25           1833.3716    
      5100   293.25543     -71819.425     -3170.1841      0.99452016    -3258.4721      88.288011      0.255         -3069.7618    
      5200   296.16486     -64484.821     -2740.9832      1.0153125     -2830.1471      89.163931      0.26          -2589.6878    
      5300   342.07246      60255.985      1605.1961      1.0306374      1502.2111      102.98496      0.265          1608.5673    
      5400   295.53315      61421.189      1474.0782      1.0334762      1385.1045      88.973746      0.27           1492.0969    
      5500   285.1755       24845.113      981.19505      1.0335035      895.3396       85.855455      0.275          1014.0263    
      5600   276.79246      66244.072      1347.9794      1.0251134      1264.6478      83.331641      0.28           1390.9078    
      5700   288.43485      14629.129      1042.0147      1.02997        955.17799      86.836719      0.285          1074.3779    
      5800   276.64233      59262.97       680.78976      1.0332305      597.50331      83.286443      0.29           763.27415    
      5900   358.25384     -111203.23     -3652.2742      1.006331      -3760.1307      107.85655      0.295         -3561.6283    
      6000   327.82233     -62936.335     -2155.1414      1.0106476     -2253.8362      98.694786      0.3           -2062.107     
      6100   309.86553     -59110.381     -2958.2613      1.0076375     -3051.5499      93.28868       0.305         -2870.9566    
      6200   294.95752     -58011.845     -2023.2564      1.0161986     -2112.0569      88.800448      0.31          -1971.2586    
      6300   307.27252      59016.127      993.68575      1.0225343      901.17773      92.508022      0.315          1032.9616    
      6400   292.21611     -118857.83     -3289.8257      1.0031304     -3377.8009      87.975114      0.32          -3175.9068    
      6500   332.21108      97132.547      2078.6137      1.0349752      1978.5976      100.01607      0.325          2121.4674    
      6600   321.93985     -50017.836     -2763.8832      1.0076385     -2860.807       96.923796      0.33          -2673.6819    
      6700   299.07231     -98136.241     -3284.4174      1.0106261     -3374.4566      90.039252      0.335         -3194.0694    
      6800   285.33731      28487.407      232.87902      1.017186       146.97485      85.904169      0.34           294.02418    
      6900   296.41387      50054.533      1773.8315      1.0445934      1684.5926      89.238897      0.345          1851.1397    
      7000   318.34109     -71579.897     -3387.4573      1.007304      -3483.2977      95.840345      0.35          -3305.5715    
      7100   317.2192       12370.315      907.13585      1.0177238      811.63326      95.502589      0.355          961.68146    
      7200   289.91091      43944.333      972.20602      1.0302599      884.92492      87.281105      0.36           1039.3329    
      7300   324.81227      42859.173      994.92755      1.0300698      897.13897      97.788572      0.365          1083.5764    
      7400   305.72634      76516.72       2149.4427      1.0580673      2057.4002      92.042527      0.37           2218.3674    
      7500   283.77479     -87225.247     -3654.8517      0.9936609     -3740.2855      85.433754      0.375         -3581.9003    
      7600   318.72048      16084.995      1588.1487      1.0296163      1492.1941      95.954566      0.38           1653.5125    
      7700   307.36895      74007.024      1522.4279      1.0363553      1429.8909      92.537054      0.385          1572.8568    
      7800   297.44704      28693.429      1060.4277      1.0206402      970.87774      89.549946      0.39           1093.5903    
      7900   288.47173     -94644.76      -2723.8234      1.0095244     -2810.6712      86.847823      0.395         -2648.2974    
      8000   280.5001       63255.987      1380.8125      1.020587       1296.3647      84.44787       0.4            1418.7144    
      8100   320.23351      68383.584      2071.8202      1.0419027      1975.4101      96.410082      0.405          2111.2616    
      8200   354.86765      50012.316      1119.9483      1.0292074      1013.1112      106.8371       0.41           1149.0631    
      8300   278.8859       24200.145      486.00653      1.0232468      402.04464      83.961894      0.415          569.83331    
      8400   295.95754     -12010.401      800.25292      1.0200526      711.1514       89.101514      0.42           872.63254    
      8500   289.57525     -64114.236     -3307.2939      1.0062613     -3394.4739      87.18005       0.425         -3227.8592    
      8600   329.23192      15948.893      1155.4486      1.0271511      1056.3294      99.119161      0.43           1211.3868    
      8700   327.45998      39407.811      1425.7837      1.0343756      1327.198       98.585695      0.435          1480.9482    
      8800   296.99753      18017.036      587.91493      1.0178295      498.50031      89.414616      0.44           657.09357    
      8900   289.10016      79527.35       2286.7077      1.0462904      2199.6707      87.037018      0.445          2338.4742    
      9000   260.53308     -51430.717     -2982.8072      1.0040128     -3061.2437      78.436561      0.45          -2894.7913    
      9100   314.17867      40043.249      1796.3896      1.0361707      1701.8024      94.5872        0.455          1836.5399    
      9200   362.21236     -55153.163     -2572.3893      1.0102652     -2681.4376      109.04831      0.46          -2497.8765    
      9300   266.62049     -72193.959     -3333.755       1.0063615     -3414.0242      80.269248      0.465         -3225.2604    
      9400   259.59316      7674.9295      1105.0933      1.0326879      1026.9397      78.153588      0.47           1171.7119    
      9500   278.72962     -33127.835     -2875.2917      1.0163553     -2959.2065      83.914845      0.475         -2805.1711    
      9600   299.09039      24570.664      1594.6533      1.025317       1504.6086      90.044695      0.48           1631.8392    
      9700   336.65655      37767.059      1217.6584      1.0245842      1116.3039      101.35443      0.485          1218.4022    
      9800   279.68112     -55007.939     -2840.321       1.0129837     -2924.5223      84.201305      0.49          -2775.6909    
      9900   300.55694      14964.424      1101.8362      1.0176315      1011.35        90.486218      0.495          1127.7276    
     10000   276.77193     -75638.817     -3415.9268      1.0019055     -3499.2523      83.325459      0.5           -3341.663     
     10100   316.26926      61548.301      2199.0502      1.0427988      2103.8336      95.216598      0.505          2206.7159    
     10200   297.28171      56814.839      1828.6916      1.0270036      1739.1915      89.500171      0.51           1859.0176    
     10300   276.84774      83572.576      1662.6501      1.0322243      1579.3018      83.348283      0.515          1704.2233    
     10400   263.28687     -16549.994      903.97712      1.0177296      824.71149      79.265623      0.52           940.36339    
     10500   332.79252      47379.311      1277.3892      1.0223403      1177.1981      100.19112      0.525          1301.3762    
     10600   329.01105      39299.248      1039.7181      1.0230094      940.66548      99.052663      0.53           1077.5639    
     10700   339.21335     -4217.0313      724.12043      1.0235915      621.99624      102.12419      0.535          741.87272    
     10800   297.11192     -80013.424     -4028.1643      1.0009566     -4117.6134      89.449054      0.54          -3958.8283    
     10900   299.63096      47783.864      1609.2512      1.0435283      1519.0437      90.207441      0.545          1620.9328    
     11000   363.58243      67370.65       1557.8148      1.0450565      1448.354       109.46079      0.55           1543.803     
     11100   306.04664      50246.004      1020.8953      1.0341876      928.75637      92.138957      0.555          1063.5345    
     11200   255.68488      43750.967      1952.9201      1.0530607      1875.9431      76.976955      0.56           1986.9636    
     11300   271.71957     -40289.299     -3400.121       1.0168497     -3481.9254      81.804388      0.565         -3344.1558    
     11400   291.74007     -115249.24     -3603.3881      1.0067921     -3691.2199      87.831795      0.57          -3569.0256    
     11500   270.22077      28235.119      350.43952      1.0195886      269.08637      81.353155      0.575          373.78255    
     11600   297.08506      29790.701      793.45124      1.0317561      704.01027      89.440969      0.58           803.92835    
     11700   295.33119     -101140.58     -3395.5279      1.0107252     -3484.4409      88.912943      0.585         -3348.5652    
     11800   308.77287     -120312.75     -3874.1096      0.99681611    -3967.0693      92.95972       0.59          -3835.4663    
     11900   293.86337      82287.969      1623.3312      1.0331446      1534.8602      88.47104       0.595          1625.4846    
     12000   279.9866       27919.689      2021.9956      1.0384909      1937.7024      84.293273      0.6            2028.6311    
     12100   292.19439      47035.018      962.98803      1.0210948      875.01946      87.968573      0.605          976.68113    
     12200   317.78325      46886.483      1744.1855      1.0310567      1648.5131      95.672401      0.61           1763.6359    
     12300   357.44038      51492.35       1650.3113      1.0414835      1542.6996      107.61165      0.615          1638.1905    
     12400   288.16042     -50528.478     -3145.341       1.0130798     -3232.0951      86.7541        0.62          -3115.1383    
     12500   300.37356     -114034.29     -3383.5763      1.0130272     -3474.0074      90.431009      0.625         -3364.511     
     12600   265.4402       73960.28       1102.3119      1.0343798      1022.398       79.913907      0.63           1094.544     
     12700   287.07994      22722.337      1499.2541      1.0268893      1412.8252      86.428809      0.635          1490.443     
     12800   315.39745      46072.191      663.05431      1.0205906      568.10018      94.954129      0.64           662.83753    
     12900   307.48549     -120472.73     -3484.9054      1.005689      -3577.4775      92.57214       0.645         -3469.7834    
     13000   291.00577     -59154.878     -3000.6461      1.012821      -3088.2569      87.610727      0.65          -2966.2448    
     13100   318.37718      86703.775      1825.1817      1.036209       1729.3305      95.851211      0.655          1819.7078    
     13200   280.41509     -107033.79     -2964.9455      1.0135499     -3049.3678      84.422277      0.66          -2953.8355    
     13300   275.01919      112086.85      2399.5628      1.0437945      2316.765       82.797775      0.665          2394.6707    
     13400   299.46547     -111959.62     -3814.3709      0.98732074    -3904.5286      90.157617      0.67          -3792.6798    
     13500   275.65631      17625.49       1528.0027      1.0255473      1445.0131      82.989588      0.675          1521.2745    
     13600   302.63525      122466.63      2631.7819      1.0438137      2540.67        91.111917      0.68           2611.7188    
     13700   302.21323     -94399.663     -3344.9423      1.0068914     -3435.9271      90.984863      0.685         -3328.4539    
     13800   305.70483      30039.825      1506.1765      1.0225478      1414.1404      92.036052      0.69           1502.8476    
     13900   273.15564     -27822.597     -2713.3946      1.0131002     -2795.6313      82.236732      0.695         -2683.7804    
     14000   257.14635     -1821.0012      1045.462       1.0172653      968.04508      77.416947      0.7            1067.8821    
     14100   323.74174     -76139.363     -3042.0486      1.0139806     -3139.5149      97.466276      0.705         -3052.598     
     14200   274.99913      54440.943      796.17718      1.0186356      713.38545      82.791736      0.71           767.64274    
     14300   291.8774       1281.7286      1079.6881      1.0214356      991.81498      87.873139      0.715          1042.8585    
     14400   308.97245     -47961.551     -3005.1106      1.0155221     -3098.1304      93.019806      0.72          -3007.3204    
     14500   311.05309      86026.739      1851.7257      1.0311818      1758.0795      93.646208      0.725          1830.5463    
     14600   269.27432     -12972.747      726.82371      1.0172239      645.7555       81.068214      0.73           711.81484    
     14700   262.20739     -77722.459     -3545.7104      1.0029421     -3624.651       78.940634      0.735         -3537.1929    
     14800   300.33592     -107332.8      -3118.6094      1.0126785     -3209.0291      90.419677      0.74          -3125.8439    
     14900   307.0173      -73204.94      -3016.2921      1.016875      -3108.7233      92.431185      0.745         -3016.0143    
     15000   334.08711      64440.709      1360.8856      1.0369481      1260.3047      100.58087      0.75           1323.9179    
     15100   293.46703      35179.395      1804.4648      1.0331703      1716.1131      88.351717      0.755          1768.9681    
     15200   307.80546      54006.291      852.72781      1.0246134      760.05934      92.668471      0.76           822.22754    
     15300   336.59792      33832.907      988.39905      1.0242407      887.06227      101.33678      0.765          956.25285    
     15400   285.46526     -99629.94      -2736.0944      1.0041261     -2822.0371      85.942688      0.77          -2730.1887    
     15500   269.15938      122546.45      2708.063       1.0318941      2627.0294      81.033612      0.775          2695.4331    
     15600   294.50818     -104733.19     -2271.5729      1.0017241     -2360.238       88.665166      0.78          -2281.5773    
     15700   321.05125     -40438.501     -2060.144       1.0125007     -2156.8002      96.656271      0.785         -2084.0893    
     15800   303.22185     -42224.408     -2486.7037      1.0090867     -2577.9922      91.288521      0.79          -2506.3355    
     15900   281.65025      78652.063      2532.2753      1.0460521      2447.4812      84.794136      0.795          2500.7128    
     16000   286.5056       63174.412      1479.3631      1.0185277      1393.1072      86.255897      0.8            1442.2427    
     16100   271.74574     -75051.584     -2429.2879      1.0091727     -2511.1002      81.812265      0.805         -2447.1967    
     16200   266.40007     -64120.09      -2497.2609      1.0064388     -2577.4638      80.202888      0.81          -2525.4243    
     16300   330.67137      46204.124      1582.1688      1.0271037      1482.6162      99.552523      0.815          1529.8186    
     16400   310.94573      18510.676      1235.5974      1.0188695      1141.9835      93.613887      0.82           1195.3041    
     16500   270.29191      79005.409      1711.3568      1.0354088      1629.9822      81.374574      0.825          1678.7342    
     16600   334.24108      17143.221      1446.3175      1.0230561      1345.6903      100.62723      0.83           1379.3215    
     16700   292.28721     -78618.031     -3045.0258      0.99940789    -3133.0223      87.996518      0.835         -3087.379     
     16800   346.09157     -69398.937     -2956.6793      1.0153026     -3060.8742      104.19496      0.84          -3011.3476    
     16900   284.37042      39314.526      2102.7814      1.0343186      2017.1683      85.613074      0.845          2045.8316    
     17000   281.69389      86032.163      1577.5995      1.0237583      1492.7922      84.807275      0.85           1528.8391    
     17100   297.2629       55128.393      2431.5835      1.0419182      2342.089       89.494508      0.855          2369.0347    
     17200   328.81472      47063.86       1584.1492      1.0364627      1485.1556      98.993555      0.86           1526.7115    
     17300   313.41363     -46685.063     -2635.2463      1.008117      -2729.6032      94.356878      0.865         -2685.8034    
     17400   288.17114      68721.523      2548.303       1.0429105      2461.5456      86.757326      0.87           2490.5845    
     17500   260.01702     -23324.539     -1776.7039      1.0100415     -1854.9851      78.281195      0.875         -1812.4813    
     17600   297.6633       72795.463      2396.9788      1.0362827      2307.3638      89.615054      0.88           2336.0152    
     17700   301.02937      93833.118      2424.9649      1.0276466      2334.3364      90.628448      0.885          2364.8751    
     17800   238.92837     -78317.212     -2548.5755      1.0084077     -2620.5077      71.932208      0.89          -2579.4429    
     17900   299.27724     -65278.891     -2933.564       1.0034773     -3023.6649      90.10095       0.895         -2987.498     
     18000   315.15753     -72437.481     -2654.8693      1.0136139     -2749.7512      94.881898      0.9           -2718.125     
     18100   268.39411     -42194.209     -2606.045       1.0108104     -2686.8482      80.803219      0.905         -2656.3853    
     18200   284.91941      40905.162      1786.1505      1.0266185      1700.3722      85.778354      0.91           1723.6803    
     18300   329.41629     -56526.814     -2472.7835      1.0137784     -2571.9582      99.174667      0.915         -2540.6829    
     18400   293.16732     -22085.551     -1991.6537      1.0163557     -2079.9152      88.261484      0.92          -2052.7864    
     18500   276.28141      29367.359      2034.0833      1.0270087      1950.9056      83.177784      0.925          1971.9405    
     18600   331.18031      94669.124      2160.1352      1.0225403      2060.4295      99.705745      0.93           2081.8675    
     18700   265.4491       49872.536      2324.2391      1.0255308      2244.3225      79.916587      0.935          2260.4261    
     18800   314.51042      60758.629      2298.6407      1.0300818      2203.9536      94.687078      0.94           2219.6547    
     18900   317.70309      66345.835      1490.6939      1.0248229      1395.0457      95.648268      0.945          1410.3087    
     19000   291.39831     -96336.931     -2732.3994      1.0100498     -2820.1283      87.728905      0.95          -2805.9396    
     19100   303.37353     -21421.495     -2360.5644      0.99771284    -2451.8986      91.334186      0.955         -2436.2173    
     19200   293.92948      36383.881      1708.7388      1.0251299      1620.2479      88.490944      0.96           1633.579     
     19300   287.24409     -46691.027     -2736.6663      1.0112067     -2823.1445      86.478228      0.965         -2811.3506    
     19400   333.42205      21152.63       1209.1556      1.0189912      1108.7749      100.38065      0.97           1118.2463    
     19500   309.17989      60445.761      2014.5979      1.0338543      1921.5157      93.082259      0.975          1928.6181    
     19600   255.92246     -32795.547     -2145.3103      1.0157044     -2222.3587      77.04848       0.98          -2213.9484    
     19700   342.62332      33538.746      2181.2002      1.0225905      2078.0494      103.1508       0.985          2081.9185    
     19800   295.68946      81474.342      1996.4567      1.0240743      1907.4359      89.020804      0.99           1910.5545    
     19900   306.4947       43488.052      2048.2997      1.0222707      1956.0258      92.27385       0.995          1957.4368    
     20000   313.31679     -25133.284     -1555.4274      1.0163289     -1649.7551      94.327722      1             -1649.7551    
Loop time of 8.92592 on 2 procs for 20000 steps with 102 atoms

Performance: 38.719 ns/day, 0.620 hours/ns, 2240.664 timesteps/s, 228.548 katom-step/s
96.2% CPU use with 2 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 4.7753     | 6.0676     | 7.3599     |  52.5 | 67.98
Bond    | 0.036352   | 0.036909   | 0.037466   |   0.3 |  0.41
Neigh   | 0.085317   | 0.085383   | 0.085449   |   0.0 |  0.96
Comm    | 0.72794    | 2.022      | 3.3161     |  91.0 | 22.65
Output  | 0.0023255  | 0.005156   | 0.0079865  |   3.9 |  0.06
Modify  | 0.64567    | 0.64689    | 0.64812    |   0.2 |  7.25
Other   |            | 0.06196    |            |       |  0.69

Nlocal:             51 ave          51 max          51 min
Histogram: 2 0 0 0 0 0 0 0 0 0
Nghost:           3317 ave        3317 max        3317 min
Histogram: 2 0 0 0 0 0 0 0 0 0
Neighs:        18319.5 ave       21940 max       14699 min
Histogram: 1 0 0 0 0 0 0 0 0 1

Total # of neighbors = 36639
Ave neighs/atom = 359.20588
Ave special neighs/atom = 2.0196078
Neighbor list builds = 181
Dangerous builds = 0
Total wall time: 0:00:08
